2-(4-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 146091
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1cc(ccc1CCN)[N+](=O)[O-].Cl
• Canonical SMILES: NCCc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
• InChIKey: JVMHULJEYUQYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanamine hydrochloride
• Synonyms: 2-(4-Nitrophenyl)ethylamine hydrochloride; 4-Nitrophenethylamine hydrochloride; 4-Nitrophenylethylamine hydrochloride; 2-(4-硝基苯基)乙胺 盐酸盐; 4-硝基苯乙胺 盐酸盐

Database IDs

• CAS Number: 29968-78-3
• EC Number: 249-980-3
• MDL Number: MFCD00012900
• Beilstein Number: 3568915
• PubChem SID: 162240290; 24851132
• PubChem CID: 458983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.676258
• LogD (pH = 7.4): -0.8927814
• Log P: 1.3276596
• Molar Refractivity: 45.6069 cm^3
• Polarizability: 17.322577 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.); 208-214 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT); 95%; 95+%
• Grade: technical
• Linear Formula: O2NC6H4CH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 184802

Packaging
5 g in glass bottle